Structure of molecule 13732

Molecule card · MolClass #13732

1921825

1921825: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
13732
InChIKey
LIAXMCGQEDMCKZ-FBHDLOMBSA-N
Canonical SMILES
O=C(COc1ccc(c2ccccc12)Cl)NN=Cc3ccc(O)c(c3)[N+](=O)[O-]
Standard InChI
InChI=1S/C19H14ClN3O5/c20-15-6-8-18(14-4-2-1-3-13(14)15)28-11-19(25)22-21-10-12-5-7-17(24)16(9-12)23(26)27/h1-10,24H,11H2,(H,22,25)/b21-10-
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]COc2cccc3ccccc23

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
114.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.785 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.832
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Xenopus Actin Polymerization

    Dataset #12 · 1921825